1-[3-[[5-amino-6-(4-benzylpiperidin-1-yl)pyrimidin-4-yl]amino]phenyl]ethanone

C24H27N5O — CID 22547393

IUPAC1-[3-[[5-amino-6-(4-benzylpiperidin-1-yl)pyrimidin-4-yl]amino]phenyl]ethanone
SMILESCC(=O)c1cccc(Nc2ncnc(N3CCC(Cc4ccccc4)CC3)c2N)c1
InChIInChI=1S/C24H27N5O/c1-17(30)20-8-5-9-21(15-20)28-23-22(25)24(27-16-26-23)29-12-10-19(11-13-29)14-18-6-3-2-4-7-18/h2-9,15-16,19H,10-14,25H2,1H3,(H,26,27,28)
InChIKeyVYVHLXYCIHIAGF-UHFFFAOYSA-N
MW401.51 g/mol
LogP4.46
Rot. Bonds6

About 1-[3-[[5-amino-6-(4-benzylpiperidin-1-yl)pyrimidin-4-yl]amino]phenyl]ethanone

1-[3-[[5-amino-6-(4-benzylpiperidin-1-yl)pyrimidin-4-yl]amino]phenyl]ethanone (PubChem CID 22547393) has the molecular formula C24H27N5O and a molecular weight of 401.51 g/mol. Its IUPAC name is 1-[3-[[5-amino-6-(4-benzylpiperidin-1-yl)pyrimidin-4-yl]amino]phenyl]ethanone.

Molecular Properties

Compound Name1-[3-[[5-amino-6-(4-benzylpiperidin-1-yl)pyrimidin-4-yl]amino]phenyl]ethanone
PubChem CID22547393
Molecular FormulaC24H27N5O
Molecular Weight401.51 g/mol
Exact Mass401.22
IUPAC Name1-[3-[[5-amino-6-(4-benzylpiperidin-1-yl)pyrimidin-4-yl]amino]phenyl]ethanone
SMILESCC(=O)c1cccc(Nc2ncnc(N3CCC(Cc4ccccc4)CC3)c2N)c1
InChIInChI=1S/C24H27N5O/c1-17(30)20-8-5-9-21(15-20)28-23-22(25)24(27-16-26-23)29-12-10-19(11-13-29)14-18-6-3-2-4-7-18/h2-9,15-16,19H,10-14,25H2,1H3,(H,26,27,28)
InChIKeyVYVHLXYCIHIAGF-UHFFFAOYSA-N
XLogP4.46
TPSA84.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.51
LogP ≤ 54.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 1-[3-[[5-amino-6-(4-benzylpiperidin-1-yl)pyrimidin-4-yl]amino]phenyl]ethanone with MolForge

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Related Compounds

ethyl 3-[[5-amino-6-(4-benzylpiperidin-1-yl)pyrimidin-4-yl]amino]benzoate
CID 19139525
1-[6-(3-acetylanilino)-5-aminopyrimidin-4-yl]piperidine-4-carboxylic acid
CID 22547552
1-[3-[[6-(4-benzylpiperidin-1-yl)pyrimidin-4-yl]amino]phenyl]ethanone
CID 112864298
6-(4-benzylpiperidin-1-yl)-4-N-(4-ethylphenyl)pyrimidine-4,5-diamine
CID 22544274
6-(4-benzylpiperidin-1-yl)-4-N-(2,4-dimethylphenyl)pyrimidine-4,5-diamine
CID 19139421
ethyl 1-[5-amino-6-(3-ethoxycarbonylanilino)pyrimidin-4-yl]piperidine-4-carboxylate
CID 19142157
1-[6-(4-acetylanilino)-5-aminopyrimidin-4-yl]piperidine-4-carboxylic acid
CID 19149383
N'-[5-amino-6-(4-benzylpiperidin-1-yl)pyrimidin-4-yl]pyridine-2-carbohydrazide
CID 19139500
1-[3-[[5-amino-6-(2-phenylhydrazinyl)pyrimidin-4-yl]amino]phenyl]ethanone
CID 22547424
4-(4-benzylpiperidin-1-yl)-6-(2,2-diphenylhydrazinyl)pyrimidin-5-amine
CID 19139445
N-(3-acetylphenyl)-2-(4-benzylpiperidin-1-yl)propanamide
CID 84868889
methyl 1-[6-(4-acetylanilino)-5-aminopyrimidin-4-yl]piperidine-4-carboxylate
CID 19149368

Frequently Asked Questions

What is the IUPAC name of 1-[3-[[5-amino-6-(4-benzylpiperidin-1-yl)pyrimidin-4-yl]amino]phenyl]ethanone?
The IUPAC name of 1-[3-[[5-amino-6-(4-benzylpiperidin-1-yl)pyrimidin-4-yl]amino]phenyl]ethanone (CID 22547393) is 1-[3-[[5-amino-6-(4-benzylpiperidin-1-yl)pyrimidin-4-yl]amino]phenyl]ethanone.
What is the SMILES notation for 1-[3-[[5-amino-6-(4-benzylpiperidin-1-yl)pyrimidin-4-yl]amino]phenyl]ethanone?
The canonical SMILES for 1-[3-[[5-amino-6-(4-benzylpiperidin-1-yl)pyrimidin-4-yl]amino]phenyl]ethanone is CC(=O)c1cccc(Nc2ncnc(N3CCC(Cc4ccccc4)CC3)c2N)c1.
What is the InChIKey of 1-[3-[[5-amino-6-(4-benzylpiperidin-1-yl)pyrimidin-4-yl]amino]phenyl]ethanone?
The InChIKey is VYVHLXYCIHIAGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N5O/c1-17(30)20-8-5-9-21(15-20)28-23-22(25)24(27-16-26-23)29-12-10-19(11-13-29)14-18-6-3-2-4-7-18/h2-9,15-16,19H,10-14,25H2,1H3,(H,26,27,28).
What are the key properties of 1-[3-[[5-amino-6-(4-benzylpiperidin-1-yl)pyrimidin-4-yl]amino]phenyl]ethanone?
1-[3-[[5-amino-6-(4-benzylpiperidin-1-yl)pyrimidin-4-yl]amino]phenyl]ethanone has a molecular weight of 401.51 g/mol, XLogP of 4.46, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[[5-amino-6-(4-benzylpiperidin-1-yl)pyrimidin-4-yl]amino]phenyl]ethanone is sourced from PubChem (CID 22547393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).